2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine

C14H14Cl2N2S — CID 80951182

IUPAC2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(Sc2ccccc2Cl)n1
InChIInChI=1S/C14H14Cl2N2S/c1-14(2,3)13-17-11(16)8-12(18-13)19-10-7-5-4-6-9(10)15/h4-8H,1-3H3
InChIKeyLBAWAMSQNYLFOC-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.23
Rot. Bonds2

About 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine

2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine (PubChem CID 80951182) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine
PubChem CID80951182
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(Sc2ccccc2Cl)n1
InChIInChI=1S/C14H14Cl2N2S/c1-14(2,3)13-17-11(16)8-12(18-13)19-10-7-5-4-6-9(10)15/h4-8H,1-3H3
InChIKeyLBAWAMSQNYLFOC-UHFFFAOYSA-N
XLogP5.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine (CID 80951182) is 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine is CC(C)(C)c1nc(Cl)cc(Sc2ccccc2Cl)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine?
The InChIKey is LBAWAMSQNYLFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c1-14(2,3)13-17-11(16)8-12(18-13)19-10-7-5-4-6-9(10)15/h4-8H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine?
2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine has a molecular weight of 313.25 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine is sourced from PubChem (CID 80951182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).